2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(2Z)-2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[6-(4-fluoro-N-(4-fluorophenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[6-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile
C295H214F4N20O8S8 — CID 158202707
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(2Z)-2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[6-(4-fluoro-N-(4-fluorophenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[6-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccc(C=C4C(=O)c5cc6cc(F)c(F)cc6cc5C4=O)s3)cc2)c2ccc(C(C)(C)C)cc2)cc1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(-c3ccc(-c4ccc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc4)s3)s2)\C(=O)c2ccccc2\1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(-c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)s2)\C(=O)c2ccccc2\1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)\C(=O)c2ccccc2\1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(-c3ccc(N(c4ccccc4)c4cnc5ccccc5c4)c4ccccc34)s2)\C(=O)c2ccccc2\1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(-c3ccc4cc(N(c5ccc(C(C)C)cc5)c5ccc(C(C)C)cc5)ccc4c3)s2)\C(=O)c2ccccc2\1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(-c3ccc4cc(N(c5ccc(F)cc5)c5ccc(F)cc5)ccc4c3)s2)\C(=O)c2ccccc2\1
InChIInChI=1S/C47H39N3OS2.C45H35N3OS.C44H37F2NO2S.C43H37N3OS.C42H24N4OS.C39H21F2N3OS.C35H21N3OS/c1-46(2,3)31-14-20-34(21-15-31)50(35-22-16-32(17-23-35)47(4,5)6)33-18-12-30(13-19-33)41-26-27-43(53-41)42-25-24-36(52-42)28-39-44(40(29-48)49-7)37-10-8-9-11-38(37)45(39)51;1-28(2)30-12-17-35(18-13-30)48(36-19-14-31(15-20-36)29(3)4)37-21-16-32-24-34(11-10-33(32)25-37)43-23-22-38(50-43)26-41-44(42(27-46)47-5)39-8-6-7-9-40(39)45(41)49;1-43(2,3)29-9-15-32(16-10-29)47(33-17-11-30(12-18-33)44(4,5)6)31-13-7-26(8-14-31)40-20-19-34(50-40)25-37-41(48)35-21-27-23-38(45)39(46)24-28(27)22-36(35)42(37)49;1-42(2,3)29-14-20-32(21-15-29)46(33-22-16-30(17-23-33)43(4,5)6)31-18-12-28(13-19-31)39-25-24-34(48-39)26-37-40(38(27-44)45-7)35-10-8-9-11-36(35)41(37)47;1-44-38(25-43)41-34-16-8-9-17-35(34)42(47)36(41)24-30-19-22-40(48-30)33-20-21-39(32-15-7-6-14-31(32)33)46(28-12-3-2-4-13-28)29-23-27-11-5-10-18-37(27)45-26-29;1-43-36(23-42)38-33-4-2-3-5-34(33)39(45)35(38)22-32-18-19-37(46-32)26-7-6-25-21-31(13-8-24(25)20-26)44(29-14-9-27(40)10-15-29)30-16-11-28(41)12-17-30;1-37-32(23-36)34-29-14-8-9-15-30(29)35(39)31(34)22-28-20-21-33(40-28)24-16-18-27(19-17-24)38(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h8-28H,1-6H3;6-26,28-29H,1-4H3;7-25H,1-6H3;8-26H,1-6H3;2-24,26H;2-22H;2-22H/b39-28+,44-40-;41-26+,44-42-;;37-26+,40-38-;36-24+,41-38-;35-22+,38-36-;31-22+,34-32-
InChIKeyGBDACGRHRVTISD-KTNKXISYSA-N
MW4499.62 g/mol
LogP81.74
Rot. Bonds38
About 2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(2Z)-2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[6-(4-fluoro-N-(4-fluorophenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[6-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile
2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(2Z)-2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[6-(4-fluoro-N-(4-fluorophenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[6-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile (PubChem CID 158202707) has the molecular formula C295H214F4N20O8S8 and a molecular weight of 4499.62 g/mol. Its IUPAC name is 2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(2Z)-2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[6-(4-fluoro-N-(4-fluorophenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[6-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile.
Molecular Properties
| Compound Name | 2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(2Z)-2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[6-(4-fluoro-N-(4-fluorophenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[6-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile |
|---|---|
| PubChem CID | 158202707 |
| Molecular Formula | C295H214F4N20O8S8 |
| Molecular Weight | 4499.62 g/mol |
| Exact Mass | 4495.47 |
| IUPAC Name | 2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(2Z)-2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[6-(4-fluoro-N-(4-fluorophenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[6-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile |
| SMILES | CC(C)(C)c1ccc(N(c2ccc(-c3ccc(C=C4C(=O)c5cc6cc(F)c(F)cc6cc5C4=O)s3)cc2)c2ccc(C(C)(C)C)cc2)cc1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(-c3ccc(-c4ccc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc4)s3)s2)\C(=O)c2ccccc2\1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(-c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)s2)\C(=O)c2ccccc2\1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)\C(=O)c2ccccc2\1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(-c3ccc(N(c4ccccc4)c4cnc5ccccc5c4)c4ccccc34)s2)\C(=O)c2ccccc2\1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(-c3ccc4cc(N(c5ccc(C(C)C)cc5)c5ccc(C(C)C)cc5)ccc4c3)s2)\C(=O)c2ccccc2\1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(-c3ccc4cc(N(c5ccc(F)cc5)c5ccc(F)cc5)ccc4c3)s2)\C(=O)c2ccccc2\1 |
| InChI | InChI=1S/C47H39N3OS2.C45H35N3OS.C44H37F2NO2S.C43H37N3OS.C42H24N4OS.C39H21F2N3OS.C35H21N3OS/c1-46(2,3)31-14-20-34(21-15-31)50(35-22-16-32(17-23-35)47(4,5)6)33-18-12-30(13-19-33)41-26-27-43(53-41)42-25-24-36(52-42)28-39-44(40(29-48)49-7)37-10-8-9-11-38(37)45(39)51;1-28(2)30-12-17-35(18-13-30)48(36-19-14-31(15-20-36)29(3)4)37-21-16-32-24-34(11-10-33(32)25-37)43-23-22-38(50-43)26-41-44(42(27-46)47-5)39-8-6-7-9-40(39)45(41)49;1-43(2,3)29-9-15-32(16-10-29)47(33-17-11-30(12-18-33)44(4,5)6)31-13-7-26(8-14-31)40-20-19-34(50-40)25-37-41(48)35-21-27-23-38(45)39(46)24-28(27)22-36(35)42(37)49;1-42(2,3)29-14-20-32(21-15-29)46(33-22-16-30(17-23-33)43(4,5)6)31-18-12-28(13-19-31)39-25-24-34(48-39)26-37-40(38(27-44)45-7)35-10-8-9-11-36(35)41(37)47;1-44-38(25-43)41-34-16-8-9-17-35(34)42(47)36(41)24-30-19-22-40(48-30)33-20-21-39(32-15-7-6-14-31(32)33)46(28-12-3-2-4-13-28)29-23-27-11-5-10-18-37(27)45-26-29;1-43-36(23-42)38-33-4-2-3-5-34(33)39(45)35(38)22-32-18-19-37(46-32)26-7-6-25-21-31(13-8-24(25)20-26)44(29-14-9-27(40)10-15-29)30-16-11-28(41)12-17-30;1-37-32(23-36)34-29-14-8-9-15-30(29)35(39)31(34)22-28-20-21-33(40-28)24-16-18-27(19-17-24)38(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h8-28H,1-6H3;6-26,28-29H,1-4H3;7-25H,1-6H3;8-26H,1-6H3;2-24,26H;2-22H;2-22H/b39-28+,44-40-;41-26+,44-42-;;37-26+,40-38-;36-24+,41-38-;35-22+,38-36-;31-22+,34-32- |
| InChIKey | GBDACGRHRVTISD-KTNKXISYSA-N |
| XLogP | 81.74 |
| TPSA | 341.03 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 335 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4499.62 |
| LogP ≤ 5 | 81.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 30 |
Frequently Asked Questions
What is the IUPAC name of 2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(2Z)-2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[6-(4-fluoro-N-(4-fluorophenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[6-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile?
The IUPAC name of 2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(2Z)-2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[6-(4-fluoro-N-(4-fluorophenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[6-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile (CID 158202707) is 2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(2Z)-2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[6-(4-fluoro-N-(4-fluorophenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[6-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile.
What is the SMILES notation for 2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(2Z)-2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[6-(4-fluoro-N-(4-fluorophenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[6-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile?
The canonical SMILES for 2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(2Z)-2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[6-(4-fluoro-N-(4-fluorophenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[6-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile is CC(C)(C)c1ccc(N(c2ccc(-c3ccc(C=C4C(=O)c5cc6cc(F)c(F)cc6cc5C4=O)s3)cc2)c2ccc(C(C)(C)C)cc2)cc1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(-c3ccc(-c4ccc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc4)s3)s2)\C(=O)c2ccccc2\1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(-c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)s2)\C(=O)c2ccccc2\1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)\C(=O)c2ccccc2\1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(-c3ccc(N(c4ccccc4)c4cnc5ccccc5c4)c4ccccc34)s2)\C(=O)c2ccccc2\1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(-c3ccc4cc(N(c5ccc(C(C)C)cc5)c5ccc(C(C)C)cc5)ccc4c3)s2)\C(=O)c2ccccc2\1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(-c3ccc4cc(N(c5ccc(F)cc5)c5ccc(F)cc5)ccc4c3)s2)\C(=O)c2ccccc2\1.
What is the InChIKey of 2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(2Z)-2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[6-(4-fluoro-N-(4-fluorophenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[6-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile?
The InChIKey is GBDACGRHRVTISD-KTNKXISYSA-N. The full InChI is InChI=1S/C47H39N3OS2.C45H35N3OS.C44H37F2NO2S.C43H37N3OS.C42H24N4OS.C39H21F2N3OS.C35H21N3OS/c1-46(2,3)31-14-20-34(21-15-31)50(35-22-16-32(17-23-35)47(4,5)6)33-18-12-30(13-19-33)41-26-27-43(53-41)42-25-24-36(52-42)28-39-44(40(29-48)49-7)37-10-8-9-11-38(37)45(39)51;1-28(2)30-12-17-35(18-13-30)48(36-19-14-31(15-20-36)29(3)4)37-21-16-32-24-34(11-10-33(32)25-37)43-23-22-38(50-43)26-41-44(42(27-46)47-5)39-8-6-7-9-40(39)45(41)49;1-43(2,3)29-9-15-32(16-10-29)47(33-17-11-30(12-18-33)44(4,5)6)31-13-7-26(8-14-31)40-20-19-34(50-40)25-37-41(48)35-21-27-23-38(45)39(46)24-28(27)22-36(35)42(37)49;1-42(2,3)29-14-20-32(21-15-29)46(33-22-16-30(17-23-33)43(4,5)6)31-18-12-28(13-19-31)39-25-24-34(48-39)26-37-40(38(27-44)45-7)35-10-8-9-11-36(35)41(37)47;1-44-38(25-43)41-34-16-8-9-17-35(34)42(47)36(41)24-30-19-22-40(48-30)33-20-21-39(32-15-7-6-14-31(32)33)46(28-12-3-2-4-13-28)29-23-27-11-5-10-18-37(27)45-26-29;1-43-36(23-42)38-33-4-2-3-5-34(33)39(45)35(38)22-32-18-19-37(46-32)26-7-6-25-21-31(13-8-24(25)20-26)44(29-14-9-27(40)10-15-29)30-16-11-28(41)12-17-30;1-37-32(23-36)34-29-14-8-9-15-30(29)35(39)31(34)22-28-20-21-33(40-28)24-16-18-27(19-17-24)38(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h8-28H,1-6H3;6-26,28-29H,1-4H3;7-25H,1-6H3;8-26H,1-6H3;2-24,26H;2-22H;2-22H/b39-28+,44-40-;41-26+,44-42-;;37-26+,40-38-;36-24+,41-38-;35-22+,38-36-;31-22+,34-32-.
What are the key properties of 2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(2Z)-2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[6-(4-fluoro-N-(4-fluorophenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[6-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile?
2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(2Z)-2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[6-(4-fluoro-N-(4-fluorophenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[6-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile has a molecular weight of 4499.62 g/mol, XLogP of 81.74, 38 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(2Z)-2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(2E)-2-[[5-[6-(4-fluoro-N-(4-fluorophenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[6-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)naphthalen-2-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]acetonitrile is sourced from PubChem (CID 158202707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158202707 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.